[Published online Journal of Computer Chemistry, Japan Vol.18, 254-256, by J-STAGE]
<Title:> アントラセン-ウレア誘導体の励起状態プロトン移動における蛍光挙動に関する解析
<Author(s):> 小野澤 周, 松井 亨, 西村 賢宣,, 守橋 健二
<Corresponding author E-Mill:> matsui(at)chem.tsukuba.ac.jp
<Abstract:> We investigated the hydrogen bonding interaction between the anion and nitrogen atom of the urea derivative nPUA (n = 1, 2, 9, where n is the substituted position of the parent anthracene) to examine a proton transfer reaction in the complex in the excited state, which is known as excited-state intermolecular proton transfer (ESPT). We revealed the details of the hydrogen bonding interaction between an anthracene-urea derivative and an acetate anion in the excited state by taking advantage of TD-DFT calculation.
<Keywords:> Density functional theory, Excited state, Proton transfer, Fluorescence, Molecular orbitals
<URL:> https://www.jstage.jst.go.jp/article/jccj/18/5/18_2019-0050/_article/-char/ja/
